4-(4-Bromophenyl)-5-methyl-1H-pyrazol-3-amine
Basic information
- CAS
955575-53-8- Standard SMILES
Cc1[nH]nc(N)c1-c1ccc(Br)cc1- InChIKey
XBGQAVPNQRLZOV-UHFFFAOYSA-N- Molecular formula
- C10H10BrN3
- Average molar mass
- 252.11 g/mol
- Monoisotopic mass
- 251.00581
Names & identifiers
- Preferred name
- 4-(4-Bromophenyl)-5-methyl-1H-pyrazol-3-amine
- IUPAC
- 4-(4-bromophenyl)-5-methyl-1H-pyrazol-3-amine
- English name
- 4-(4-Bromophenyl)-3-methyl-1H-pyrazol-5-amine
- Molecular formula
- C10H10BrN3
- Molecular weight
- 252.11
Names & synonyms
955575-53-84-(4-bromophenyl)-5-methyl-1H-pyrazol-3-amineDTXSID80589429RefChem:287880DTXCID005401934-(4-Bromophenyl)-3-methyl-1H-pyrazol-5-amine5-Amino-4-(4-bromophenyl)-3-methylpyrazole4-(4-bromophenyl)-5-methyl-2H-pyrazol-3-amineMFCD09463175CHEMBL4294454SCHEMBL13310491ALBB-034510
Show more names
3-Amino-4-(4-bromophenyl)-2H-5-methylpyrazole1H-Pyrazol-3-amine, 4-(4-bromophenyl)-5-methyl-4-(4-Bromophenyl)-5-methyl-2H-pyrazole-3-yl amine
FNB57553AKOS009142305AKOS022316433EBC-611359AS-65477SY082737DB-166375CS-0119878
Database identifiers
- CAS
955575-53-8- PubChem CID
- 17229016
- DTXSID
DTXSID80589429- ChEMBL
CHEMBL4294454- EC Number
- 633-622-1
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 54.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 192
Physicochemical properties
- Melting point
- 133 · 133-138℃
- Boiling point
- 415.2 · 415.2±45.0 °C(Predicted)
- Density
- 1.565 · 1.565±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, protect from light
- pka
- 15.17 · 15.17±0.50(Predicted)
- form
- powder
- Appearance
- White to off-white Solid
- InChI
- 1S/C10H10BrN3/c1-6-9(10(12)14-13-6)7-2-4-8(11)5-3-7/h2-5H,1H3,(H3,12,13,14)
- InChIKey
- XBGQAVPNQRLZOV-UHFFFAOYSA-N
- SMILES
- Cc1n[nH]c(N)c1-c2ccc(Br)cc2
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H318
- Precautionary statements
- 280 · P280-P301+P312+P330-P305+P351+P338+P310
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 22-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H318
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1
- Precautionary statements
- P280-P301+P312+P330-P305+P351+P338+P310
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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